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	hartrees
Energy at 0K	-1197.054957
Energy at 298.15K
HF Energy	-1196.723554
Nuclear repulsion energy	376.086025

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	3051	7.96
2	A'	3157	3038	4.61
3	A'	1400	1348	28.92
4	A'	1240	1193	1.36
5	A'	1132	1090	84.96
6	A'	1061	1021	54.55
7	A'	788	758	32.16
8	A'	558	537	6.13
9	A'	394	379	16.16
10	A'	342	329	9.24
11	A'	248	239	0.14
12	A"	1344	1294	3.72
13	A"	1225	1179	16.37
14	A"	1086	1045	167.40
15	A"	803	773	128.40
16	A"	392	377	1.46
17	A"	179	173	0.89
18	A"	76	74	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.411	-0.224	0.000
C2	-0.362	1.094	0.000
H3	1.494	-0.062	0.000
H4	-1.444	0.933	0.000
Cl5	-0.007	-1.146	1.476
Cl6	-0.007	-1.146	-1.476
F7	-0.007	1.826	1.100
F8	-0.007	1.826	-1.100

	C1	C2	H3	H4	Cl5	Cl6	F7	F8
C1		1.5285	1.0945	2.1866	1.7894	1.7894	2.3640	2.3640
C2	1.5285		2.1866	1.0945	2.7062	2.7062	1.3683	1.3683
H3	1.0945	2.1866		3.1019	2.3669	2.3669	2.6509	2.6509
H4	2.1866	1.0945	3.1019		2.9267	2.9267	2.0189	2.0189
Cl5	1.7894	2.7062	2.3669	2.9267		2.9514	2.9956	3.9330
Cl6	1.7894	2.7062	2.3669	2.9267	2.9514		3.9330	2.9956
F7	2.3640	1.3683	2.6509	2.0189	2.9956	3.9330		2.2006
F8	2.3640	1.3683	2.6509	2.0189	3.9330	2.9956	2.2006

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	111.882	C1	C2	F7	109.266
C1	C2	F8	109.266	C2	C1	H3	111.882
C2	C1	Cl5	109.047	C2	C1	Cl6	109.047
H3	C1	Cl5	107.880	H3	C1	Cl6	107.880
H4	C2	F7	109.624	H4	C2	F8	109.624
Cl5	C1	Cl6	111.115	F7	C2	F8	107.057

All results from a given calculation for CHCl₂CHF₂ (1,1-dichloro-2,2-difluoroethane)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CHCl2CHF2 (1,1-dichloro-2,2-difluoroethane)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for CHCl₂CHF₂ (1,1-dichloro-2,2-difluoroethane)